Information card for entry 4025796

Structure parameters

• Formula: C23 H18 N4 O4
• Calculated formula: C23 H18 N4 O4
• SMILES: C1([C@H]([C@H]2C(=CCC(C2(C#N)C#N)(C#N)C#N)C1)c1ccccc1)(C(=O)OC)C(=O)OC
• Title of publication: Platinum(II) Chloride-Catalyzed Stereoselective Domino Enyne Isomerization/Diels-Alder Reaction
• Authors of publication: Mathias Schelwies; Andreas Farwick; Frank Rominger; Günter Helmchen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7917 - 7919
• a: 8.887 ± 0.0001 Å
• b: 15.7792 ± 0.0002 Å
• c: 30.4344 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4267.81 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No